Theoretical study of the changes in the electronic structure of benzonitrile accompanying its conversion into a radical anion

Abstract

The electronic structure of benzonitrile and its radical anion have been investigated at different levels of ab initio MO theory: STO-3G, 6-31G and 6-31G**. The changes in the electronic structure of the neutral molecule accompanying its conversion into the corresponding radical anion have been estimated. It was established that the radicalization leads to significant changes in the bond lengths with double and triple bond character expressed in the conjugated system. The distribution of the total atomic charges on transition from the neutral molecule to the corresponding radical anion have been investigated using the Mulliken population analysis. The distribution of the odd electron density in the radical anion was estimated at the different basis sets: STO-3G, 6-31G and 6-31G**. The ab initio calculations suggest that the quinoid structure is preferred for the radical anion.